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  Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices

Alseekh, S., Aharoni, A., Brotman, Y., Contrepois, K., D’Auria, J., Ewald, J., et al. (2021). Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices. Nature Methods, 18(7), 747-756. doi:10.1038/s41592-021-01197-1.

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 Creators:
Alseekh, S.1, Author           
Aharoni, Asaph2, Author
Brotman, Yariv2, Author
Contrepois, Kévin2, Author
D’Auria, John2, Author
Ewald, Jan2, Author
C. Ewald, Jennifer2, Author
Fraser, Paul D.2, Author
Giavalisco, Patrick2, Author
Hall, Robert D.2, Author
Heinemann, Matthias2, Author
Link, Hannes2, Author
Luo, Jie2, Author
Neumann, Steffen2, Author
Nielsen, Jens2, Author
de Souza, L. P.3, Author           
Saito, Kazuki2, Author
Sauer, Uwe2, Author
Schroeder, Frank C.2, Author
Schuster, Stefan2, Author
Siuzdak, Gary2, AuthorSkirycz, A.4, Author           Sumner, Lloyd W.2, AuthorSnyder, Michael P.2, AuthorTang, Huiru2, AuthorTohge, Takayuki2, AuthorWang, Yulan2, AuthorWen, Weiwei2, AuthorWu, Si2, AuthorXu, Guowang2, AuthorZamboni, Nicola2, AuthorFernie, A. R.3, Author            more..
Affiliations:
1The Genetics of Crop Metabolism, Department Willmitzer, Max Planck Institute of Molecular Plant Physiology, Max Planck Society, ou_3244836              
2external, ou_persistent22              
3Central Metabolism, Department Willmitzer, Max Planck Institute of Molecular Plant Physiology, Max Planck Society, ou_1753339              
4Small-Molecule Signalling, Department Willmitzer, Max Planck Institute of Molecular Plant Physiology, Max Planck Society, ou_2586692              

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 Abstract: Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography– and gas chromatography–mass spectrometry-based metabolomics-derived data.

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Language(s): eng - English
 Dates: 2021-07-12
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1038/s41592-021-01197-1
Other: Alseekh2021
 Degree: -

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Title: Nature Methods
  Other : Nature Methods
Source Genre: Journal
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Publ. Info: New York, NY : Nature Pub. Group
Pages: - Volume / Issue: 18 (7) Sequence Number: - Start / End Page: 747 - 756 Identifier: ISSN: 1548-7091
CoNE: https://pure.mpg.de/cone/journals/resource/111088195279556